7RT5

Crystal structure of KRAS G12D with compound 36 (4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-{[(4s,7as)-tetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}pyrido[4,3-d]pyrimidine) bound

Summary for 7RT5

• Entry DOI: 10.2210/pdb7rt5/pdb
• Related: 7RPZ
• Descriptor: Isoform 2B of GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, 4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-{[(4s,7as)-tetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}pyrido[4,3-d]pyrimidine, ... (5 entities in total)
• Functional Keywords: oncoprotein, g12d, gdp, gtpase, kras4b, hydrolase-inhibitor complex, hydrolase/inhibitor
• Biological source: Homo sapiens (Human)
• Total number of polymer chains: 1
• Total formula weight: 20398.88

Authors

Gunn, R.J.,Thomas, N.C.,Xiaolun, W.,Lawson, J.D.,Marx, M.A. (deposition date: 2021-08-12, release date: 2021-12-22, Last modification date: 2023-10-18)

• Primary citation: Wang, X.,Allen, S.,Blake, J.F.,Bowcut, V.,Briere, D.M.,Calinisan, A.,Dahlke, J.R.,Fell, J.B.,Fischer, J.P.,Gunn, R.J.,Hallin, J.,Laguer, J.,Lawson, J.D.,Medwid, J.,Newhouse, B.,Nguyen, P.,O'Leary, J.M.,Olson, P.,Pajk, S.,Rahbaek, L.,Rodriguez, M.,Smith, C.R.,Tang, T.P.,Thomas, N.C.,Vanderpool, D.,Vigers, G.P.,Christensen, J.G.,Marx, M.A.; Identification of MRTX1133, a Noncovalent, Potent, and Selective KRAS G12D Inhibitor.; J.Med.Chem., 65:3123-3133, 2022; PubMed: 34889605; DOI: 10.1021/acs.jmedchem.1c01688

Experimental method

X-RAY DIFFRACTION (1.29 Å)